[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

C20H33N3O2S — CID 70735160

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C20H33N3O2S/c1-15(2)19-9-16(14-26-19)20(25)23-11-17(18(12-23)13-24)10-22-6-4-5-21(3)7-8-22/h9,14-15,17-18,24H,4-8,10-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyIKCKHRZWDGNAJZ-QZTJIDSGSA-N
MW379.57 g/mol
LogP2.19
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 70735160) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID70735160
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1
InChIInChI=1S/C20H33N3O2S/c1-15(2)19-9-16(14-26-19)20(25)23-11-17(18(12-23)13-24)10-22-6-4-5-21(3)7-8-22/h9,14-15,17-18,24H,4-8,10-13H2,1-3H3/t17-,18-/m1/s1
InChIKeyIKCKHRZWDGNAJZ-QZTJIDSGSA-N
XLogP2.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (CID 70735160) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is CC(C)c1cc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)cs1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is IKCKHRZWDGNAJZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-15(2)19-9-16(14-26-19)20(25)23-11-17(18(12-23)13-24)10-22-6-4-5-21(3)7-8-22/h9,14-15,17-18,24H,4-8,10-13H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 379.57 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 70735160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).